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apax-hub
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apax
A flexible and performant framework for training machine learning potentials.
MIT License
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use `store="time"`
#303
PythonFZ
closed
2 months ago
0
Uncertainty Calibration
#302
M-R-Schaefer
closed
2 months ago
3
updated jax CUDA installation instructions
#301
M-R-Schaefer
closed
2 months ago
1
update jax installation instructions in readme
#300
M-R-Schaefer
closed
2 months ago
0
Replace EnergyDervativeModel by function transformation
#299
M-R-Schaefer
closed
1 month ago
1
Add uncertainties to jaxmd
#298
M-R-Schaefer
closed
1 month ago
1
v0.5.0
#297
M-R-Schaefer
closed
2 months ago
0
bump project versoin, pin orbax and flax versions
#296
M-R-Schaefer
closed
2 months ago
0
Replace matscipy nl with Vesin
#295
M-R-Schaefer
closed
2 months ago
1
replace isort, flake8 and black with ruff
#294
PythonFZ
closed
2 months ago
0
Collective changes from my absence
#293
M-R-Schaefer
closed
2 months ago
2
use znh5md v0.3
#292
PythonFZ
closed
2 months ago
2
[ENH] Switching function to suppress NN output and go to purely scale-shift correction when no atoms nearby
#291
Chronum94
closed
2 months ago
2
fixed memory leak in pbp ds
#290
M-R-Schaefer
closed
3 months ago
1
Node fix
#289
M-R-Schaefer
closed
3 months ago
0
`nodes.Apax` metrics are wrong
#288
PythonFZ
closed
3 months ago
0
`nodes.Apax` retrain issues
#287
PythonFZ
closed
3 months ago
0
Mlflow fix
#286
M-R-Schaefer
closed
3 months ago
0
refactored distance computation, added feature model
#285
M-R-Schaefer
closed
2 months ago
0
New Basis function interface
#284
M-R-Schaefer
closed
3 months ago
1
allow for non NTK linear layers in model
#283
M-R-Schaefer
closed
3 months ago
0
H5MD data loading
#282
M-R-Schaefer
closed
4 months ago
0
Per Batch Padded Dataset
#281
M-R-Schaefer
closed
4 months ago
2
implemented apax batch evaluation node
#280
M-R-Schaefer
closed
4 months ago
1
[BUG] Non-orthogonal cells do not evaluate correctly using the `batch_eval()` method
#279
Chronum94
closed
2 months ago
2
bump znh5md
#278
PythonFZ
closed
4 months ago
0
n_jitted_steps option buggy
#277
M-R-Schaefer
opened
4 months ago
0
NVE bug fix
#276
Tetracarbonylnickel
closed
4 months ago
0
Shallow ensembles
#275
M-R-Schaefer
closed
2 months ago
1
Rename `opt_name` to `name`
#274
PythonFZ
closed
2 months ago
2
[pre-commit.ci] pre-commit autoupdate
#273
pre-commit-ci[bot]
closed
2 months ago
0
train_config.py fix default no. contractions
#272
Tetracarbonylnickel
closed
5 months ago
0
Add MD restart support and fix config loading
#271
PythonFZ
closed
4 months ago
1
Piecewise linear MD temperature schedule
#270
Chronum94
closed
1 month ago
2
EMA, SAM update, cyclic LR schedule
#269
M-R-Schaefer
closed
5 months ago
0
Allow `apax` node with `data_file`
#268
PythonFZ
closed
2 months ago
1
add `repository` link
#267
PythonFZ
closed
5 months ago
0
[pre-commit.ci] pre-commit autoupdate
#266
pre-commit-ci[bot]
closed
5 months ago
0
spell check
#265
Tetracarbonylnickel
closed
5 months ago
0
Cummulative 0.4.0 Changes
#264
M-R-Schaefer
closed
5 months ago
0
update version to 0.4.0
#263
M-R-Schaefer
closed
5 months ago
0
removed disfunctional docs action
#262
M-R-Schaefer
closed
5 months ago
0
Moredocs nico
#261
Tetracarbonylnickel
closed
5 months ago
0
[pre-commit.ci] pre-commit autoupdate
#260
pre-commit-ci[bot]
closed
5 months ago
0
FIX Neighborlist for periodic structures
#259
M-R-Schaefer
closed
6 months ago
0
unit fix
#258
Tetracarbonylnickel
closed
6 months ago
0
Dataparallel Training
#257
M-R-Schaefer
closed
6 months ago
1
Batch Pbar
#256
M-R-Schaefer
closed
6 months ago
0
Mlflow
#255
M-R-Schaefer
closed
6 months ago
0
ZnTrack Nodes
#254
PythonFZ
closed
6 months ago
0
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